Showing NP-Card for (+)-(5α,24E)-3β-acetoxyllanosta-7,9(11),24-triene-26-OL (NP0018746)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 03:22:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:29:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018746 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-(5α,24E)-3β-acetoxyllanosta-7,9(11),24-triene-26-OL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)-(5α,24E)-3β-acetoxyllanosta-7,9(11),24-triene-26-OL is found in Ganoderma luteomarginatum. It was first documented in 2018 (PMID: 30240975). Based on a literature review very few articles have been published on (+)-(5alpha,24E)-3beta-acetoxyllanosta-7,9(11),24-triene-26-OL. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0018746 ((+)-(5α,24E)-3β-acetoxyllanosta-7,9(11),24-triene-26-OL)Mrv1652307042107423D 82 85 0 0 0 0 999 V2000 7.8756 -1.1199 -1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9832 0.0453 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9348 0.8391 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7011 0.5338 -1.2453 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6050 0.3230 -0.2447 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2519 0.0072 -0.8946 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4024 -1.2319 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2564 0.0192 0.1999 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3167 1.4425 0.7837 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8770 1.9057 0.9270 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1892 0.5786 1.0818 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6312 0.0281 2.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 0.5838 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 1.4037 1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 1.4148 1.3583 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0001 0.0296 0.8939 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4615 -0.1415 0.8617 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2388 1.1595 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8857 -0.7304 2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9876 -1.0985 -0.1631 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3237 -0.7443 -0.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3376 -1.6585 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0236 -2.7927 0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2424 -1.0837 -1.4617 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7853 -1.3730 -1.1871 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2605 -0.2218 -0.3968 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2962 1.0092 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 -0.4016 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 -1.4093 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 -1.5538 -0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8395 -0.1651 -0.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3586 0.5137 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2630 0.3040 0.1623 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1397 1.4398 0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6654 -0.8152 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0950 -1.8456 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8822 -1.6091 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9548 1.6918 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 1.3989 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8124 -0.3980 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 -0.5250 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 1.2066 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 0.8471 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 -2.0678 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0447 -0.9667 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 -1.5269 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 -0.6394 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 1.4852 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 2.1573 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 2.5407 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 2.4457 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2974 0.0114 3.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 0.7016 2.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 -0.9557 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 2.1261 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 1.5390 2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9201 2.2102 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 -0.6760 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4054 1.4771 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8299 1.9350 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2738 0.9251 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2773 -0.2407 3.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9728 -0.5998 2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5736 -1.7930 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 -2.1401 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3712 -1.4153 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6118 -1.9789 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4018 -0.1981 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 -2.3132 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 -1.3740 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 1.8496 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 1.3941 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8841 0.7391 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 -2.0942 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -2.0299 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 -2.2684 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 1.2807 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 0.9899 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 -0.2296 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3928 -0.5537 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1244 0.3894 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6195 1.2652 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 6 0 0 0 2 33 1 0 0 0 0 33 34 1 0 0 0 0 31 8 1 0 0 0 0 31 11 1 0 0 0 0 28 13 1 0 0 0 0 26 16 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 6 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 1 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 1 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 1 0 0 0 22 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 M END 3D MOL for NP0018746 ((+)-(5α,24E)-3β-acetoxyllanosta-7,9(11),24-triene-26-OL)RDKit 3D 82 85 0 0 0 0 0 0 0 0999 V2000 7.8756 -1.1199 -1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9832 0.0453 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9348 0.8391 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7011 0.5338 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 0.3230 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 0.0072 -0.8946 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4024 -1.2319 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2564 0.0192 0.1999 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3167 1.4425 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 1.9057 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 0.5786 1.0818 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6312 0.0281 2.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 0.5838 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 1.4037 1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 1.4148 1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 0.0296 0.8939 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4615 -0.1415 0.8617 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2388 1.1595 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8857 -0.7304 2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9876 -1.0985 -0.1631 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3237 -0.7443 -0.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3376 -1.6585 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0236 -2.7927 0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2424 -1.0837 -1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7853 -1.3730 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 -0.2218 -0.3968 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2962 1.0092 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 -0.4016 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 -1.4093 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 -1.5538 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 -0.1651 -0.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3586 0.5137 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2630 0.3040 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1397 1.4398 0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6654 -0.8152 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0950 -1.8456 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8822 -1.6091 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9548 1.6918 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 1.3989 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8124 -0.3980 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 -0.5250 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 1.2066 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 0.8471 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 -2.0678 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0447 -0.9667 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 -1.5269 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 -0.6394 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 1.4852 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 2.1573 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 2.5407 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 2.4457 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2974 0.0114 3.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 0.7016 2.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 -0.9557 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 2.1261 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 1.5390 2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9201 2.2102 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 -0.6760 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4054 1.4771 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8299 1.9350 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2738 0.9251 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2773 -0.2407 3.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9728 -0.5998 2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5736 -1.7930 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 -2.1401 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3712 -1.4153 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6118 -1.9789 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4018 -0.1981 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 -2.3132 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 -1.3740 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 1.8496 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 1.3941 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8841 0.7391 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 -2.0942 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -2.0299 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 -2.2684 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 1.2807 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 0.9899 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 -0.2296 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3928 -0.5537 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1244 0.3894 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6195 1.2652 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 17 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 20 24 1 0 24 25 1 0 25 26 1 0 26 27 1 6 26 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 1 6 2 33 1 0 33 34 1 0 31 8 1 0 31 11 1 0 28 13 1 0 26 16 1 0 1 35 1 0 1 36 1 0 1 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 5 41 1 0 5 42 1 0 6 43 1 6 7 44 1 0 7 45 1 0 7 46 1 0 8 47 1 1 9 48 1 0 9 49 1 0 10 50 1 0 10 51 1 0 12 52 1 0 12 53 1 0 12 54 1 0 14 55 1 0 15 56 1 0 15 57 1 0 16 58 1 1 18 59 1 0 18 60 1 0 18 61 1 0 19 62 1 0 19 63 1 0 19 64 1 0 20 65 1 1 22 66 1 0 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 27 71 1 0 27 72 1 0 27 73 1 0 29 74 1 0 30 75 1 0 30 76 1 0 32 77 1 0 32 78 1 0 32 79 1 0 33 80 1 0 33 81 1 0 34 82 1 0 M END 3D SDF for NP0018746 ((+)-(5α,24E)-3β-acetoxyllanosta-7,9(11),24-triene-26-OL)Mrv1652307042107423D 82 85 0 0 0 0 999 V2000 7.8756 -1.1199 -1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9832 0.0453 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9348 0.8391 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7011 0.5338 -1.2453 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6050 0.3230 -0.2447 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2519 0.0072 -0.8946 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4024 -1.2319 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2564 0.0192 0.1999 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3167 1.4425 0.7837 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8770 1.9057 0.9270 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1892 0.5786 1.0818 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6312 0.0281 2.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 0.5838 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 1.4037 1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 1.4148 1.3583 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0001 0.0296 0.8939 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4615 -0.1415 0.8617 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2388 1.1595 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8857 -0.7304 2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9876 -1.0985 -0.1631 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3237 -0.7443 -0.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3376 -1.6585 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0236 -2.7927 0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2424 -1.0837 -1.4617 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7853 -1.3730 -1.1871 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2605 -0.2218 -0.3968 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2962 1.0092 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 -0.4016 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 -1.4093 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 -1.5538 -0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8395 -0.1651 -0.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3586 0.5137 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2630 0.3040 0.1623 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1397 1.4398 0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6654 -0.8152 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0950 -1.8456 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8822 -1.6091 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9548 1.6918 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 1.3989 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8124 -0.3980 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 -0.5250 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 1.2066 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 0.8471 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 -2.0678 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0447 -0.9667 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 -1.5269 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 -0.6394 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 1.4852 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 2.1573 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 2.5407 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 2.4457 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2974 0.0114 3.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 0.7016 2.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 -0.9557 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 2.1261 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 1.5390 2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9201 2.2102 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 -0.6760 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4054 1.4771 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8299 1.9350 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2738 0.9251 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2773 -0.2407 3.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9728 -0.5998 2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5736 -1.7930 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 -2.1401 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3712 -1.4153 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6118 -1.9789 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4018 -0.1981 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 -2.3132 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 -1.3740 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 1.8496 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 1.3941 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8841 0.7391 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 -2.0942 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -2.0299 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 -2.2684 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 1.2807 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 0.9899 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 -0.2296 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3928 -0.5537 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1244 0.3894 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6195 1.2652 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 6 0 0 0 2 33 1 0 0 0 0 33 34 1 0 0 0 0 31 8 1 0 0 0 0 31 11 1 0 0 0 0 28 13 1 0 0 0 0 26 16 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 6 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 1 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 1 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 1 0 0 0 22 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 M END > <DATABASE_ID> NP0018746 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@]4([H])[C@](C3=C([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC([H])=O)C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H48O3/c1-21(19-32)9-8-10-22(2)23-13-17-31(7)25-11-12-26-28(3,4)27(34-20-33)15-16-29(26,5)24(25)14-18-30(23,31)6/h9,11,14,20,22-23,26-27,32H,8,10,12-13,15-19H2,1-7H3/b21-9+/t22-,23-,26+,27+,29-,30-,31+/m1/s1 > <INCHI_KEY> KLERAWCDVJYHNH-KOKLGGJKSA-N > <FORMULA> C31H48O3 > <MOLECULAR_WEIGHT> 468.722 > <EXACT_MASS> 468.360345406 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 57.35820143038013 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5S,7R,11R,14R,15R)-14-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-yl formate > <ALOGPS_LOGP> 8.07 > <JCHEM_LOGP> 6.4564064100000005 > <ALOGPS_LOGS> -5.99 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 16.64402356141891 > <JCHEM_PKA_STRONGEST_BASIC> -2.0797040942353693 > <JCHEM_POLAR_SURFACE_AREA> 46.53 > <JCHEM_REFRACTIVITY> 142.09699999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.82e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5S,7R,11R,14R,15R)-14-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-yl formate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0018746 ((+)-(5α,24E)-3β-acetoxyllanosta-7,9(11),24-triene-26-OL)RDKit 3D 82 85 0 0 0 0 0 0 0 0999 V2000 7.8756 -1.1199 -1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9832 0.0453 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9348 0.8391 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7011 0.5338 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 0.3230 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 0.0072 -0.8946 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4024 -1.2319 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2564 0.0192 0.1999 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3167 1.4425 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 1.9057 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 0.5786 1.0818 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6312 0.0281 2.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 0.5838 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 1.4037 1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 1.4148 1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 0.0296 0.8939 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4615 -0.1415 0.8617 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2388 1.1595 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8857 -0.7304 2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9876 -1.0985 -0.1631 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3237 -0.7443 -0.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3376 -1.6585 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0236 -2.7927 0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2424 -1.0837 -1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7853 -1.3730 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 -0.2218 -0.3968 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2962 1.0092 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 -0.4016 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 -1.4093 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 -1.5538 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 -0.1651 -0.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3586 0.5137 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2630 0.3040 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1397 1.4398 0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6654 -0.8152 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0950 -1.8456 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8822 -1.6091 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9548 1.6918 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 1.3989 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8124 -0.3980 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 -0.5250 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 1.2066 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 0.8471 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 -2.0678 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0447 -0.9667 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 -1.5269 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 -0.6394 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 1.4852 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 2.1573 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 2.5407 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 2.4457 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2974 0.0114 3.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 0.7016 2.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 -0.9557 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 2.1261 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 1.5390 2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9201 2.2102 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 -0.6760 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4054 1.4771 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8299 1.9350 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2738 0.9251 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2773 -0.2407 3.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9728 -0.5998 2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5736 -1.7930 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 -2.1401 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3712 -1.4153 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6118 -1.9789 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4018 -0.1981 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 -2.3132 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 -1.3740 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 1.8496 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 1.3941 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8841 0.7391 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 -2.0942 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -2.0299 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 -2.2684 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 1.2807 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 0.9899 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 -0.2296 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3928 -0.5537 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1244 0.3894 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6195 1.2652 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 17 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 20 24 1 0 24 25 1 0 25 26 1 0 26 27 1 6 26 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 1 6 2 33 1 0 33 34 1 0 31 8 1 0 31 11 1 0 28 13 1 0 26 16 1 0 1 35 1 0 1 36 1 0 1 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 5 41 1 0 5 42 1 0 6 43 1 6 7 44 1 0 7 45 1 0 7 46 1 0 8 47 1 1 9 48 1 0 9 49 1 0 10 50 1 0 10 51 1 0 12 52 1 0 12 53 1 0 12 54 1 0 14 55 1 0 15 56 1 0 15 57 1 0 16 58 1 1 18 59 1 0 18 60 1 0 18 61 1 0 19 62 1 0 19 63 1 0 19 64 1 0 20 65 1 1 22 66 1 0 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 27 71 1 0 27 72 1 0 27 73 1 0 29 74 1 0 30 75 1 0 30 76 1 0 32 77 1 0 32 78 1 0 32 79 1 0 33 80 1 0 33 81 1 0 34 82 1 0 M END PDB for NP0018746 ((+)-(5α,24E)-3β-acetoxyllanosta-7,9(11),24-triene-26-OL)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 7.876 -1.120 -1.512 0.00 0.00 C+0 HETATM 2 C UNK 0 7.983 0.045 -0.597 0.00 0.00 C+0 HETATM 3 C UNK 0 6.935 0.839 -0.472 0.00 0.00 C+0 HETATM 4 C UNK 0 5.701 0.534 -1.245 0.00 0.00 C+0 HETATM 5 C UNK 0 4.605 0.323 -0.245 0.00 0.00 C+0 HETATM 6 C UNK 0 3.252 0.007 -0.895 0.00 0.00 C+0 HETATM 7 C UNK 0 3.402 -1.232 -1.689 0.00 0.00 C+0 HETATM 8 C UNK 0 2.256 0.019 0.200 0.00 0.00 C+0 HETATM 9 C UNK 0 2.317 1.442 0.784 0.00 0.00 C+0 HETATM 10 C UNK 0 0.877 1.906 0.927 0.00 0.00 C+0 HETATM 11 C UNK 0 0.189 0.579 1.082 0.00 0.00 C+0 HETATM 12 C UNK 0 0.631 0.028 2.413 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.261 0.584 0.911 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.081 1.404 1.525 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.545 1.415 1.358 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.000 0.030 0.894 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.462 -0.142 0.862 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.239 1.159 0.762 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.886 -0.730 2.222 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.988 -1.099 -0.163 0.00 0.00 C+0 HETATM 21 O UNK 0 -7.324 -0.744 -0.439 0.00 0.00 O+0 HETATM 22 C UNK 0 -8.338 -1.659 -0.225 0.00 0.00 C+0 HETATM 23 O UNK 0 -8.024 -2.793 0.216 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.242 -1.084 -1.462 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.785 -1.373 -1.187 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.260 -0.222 -0.397 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.296 1.009 -1.300 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.837 -0.402 -0.011 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.166 -1.409 -0.493 0.00 0.00 C+0 HETATM 30 C UNK 0 0.279 -1.554 -0.069 0.00 0.00 C+0 HETATM 31 C UNK 0 0.840 -0.165 -0.101 0.00 0.00 C+0 HETATM 32 C UNK 0 0.359 0.514 -1.347 0.00 0.00 C+0 HETATM 33 C UNK 0 9.263 0.304 0.162 0.00 0.00 C+0 HETATM 34 O UNK 0 9.140 1.440 0.953 0.00 0.00 O+0 HETATM 35 H UNK 0 7.665 -0.815 -2.570 0.00 0.00 H+0 HETATM 36 H UNK 0 7.095 -1.846 -1.203 0.00 0.00 H+0 HETATM 37 H UNK 0 8.882 -1.609 -1.561 0.00 0.00 H+0 HETATM 38 H UNK 0 6.955 1.692 0.171 0.00 0.00 H+0 HETATM 39 H UNK 0 5.517 1.399 -1.915 0.00 0.00 H+0 HETATM 40 H UNK 0 5.812 -0.398 -1.839 0.00 0.00 H+0 HETATM 41 H UNK 0 4.923 -0.525 0.410 0.00 0.00 H+0 HETATM 42 H UNK 0 4.561 1.207 0.402 0.00 0.00 H+0 HETATM 43 H UNK 0 3.096 0.847 -1.610 0.00 0.00 H+0 HETATM 44 H UNK 0 3.901 -2.068 -1.201 0.00 0.00 H+0 HETATM 45 H UNK 0 4.045 -0.967 -2.585 0.00 0.00 H+0 HETATM 46 H UNK 0 2.433 -1.527 -2.192 0.00 0.00 H+0 HETATM 47 H UNK 0 2.558 -0.639 1.045 0.00 0.00 H+0 HETATM 48 H UNK 0 2.874 1.485 1.719 0.00 0.00 H+0 HETATM 49 H UNK 0 2.788 2.157 0.082 0.00 0.00 H+0 HETATM 50 H UNK 0 0.525 2.541 0.124 0.00 0.00 H+0 HETATM 51 H UNK 0 0.766 2.446 1.895 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.297 0.011 3.058 0.00 0.00 H+0 HETATM 53 H UNK 0 1.327 0.702 2.962 0.00 0.00 H+0 HETATM 54 H UNK 0 1.081 -0.956 2.402 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.629 2.126 2.207 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.008 1.539 2.378 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.920 2.210 0.687 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.541 -0.676 1.651 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.405 1.477 -0.285 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.830 1.935 1.413 0.00 0.00 H+0 HETATM 61 H UNK 0 -7.274 0.925 1.150 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.277 -0.241 3.006 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.973 -0.600 2.382 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.574 -1.793 2.187 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.980 -2.140 0.210 0.00 0.00 H+0 HETATM 66 H UNK 0 -9.371 -1.415 -0.427 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.612 -1.979 -2.037 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.402 -0.198 -2.079 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.692 -2.313 -0.639 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.256 -1.374 -2.163 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.707 1.850 -0.899 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.319 1.394 -1.459 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.884 0.739 -2.288 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.654 -2.094 -1.164 0.00 0.00 H+0 HETATM 75 H UNK 0 0.233 -2.030 0.914 0.00 0.00 H+0 HETATM 76 H UNK 0 0.710 -2.268 -0.762 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.416 1.281 -1.155 0.00 0.00 H+0 HETATM 78 H UNK 0 1.121 0.990 -1.960 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.155 -0.230 -2.026 0.00 0.00 H+0 HETATM 80 H UNK 0 9.393 -0.554 0.863 0.00 0.00 H+0 HETATM 81 H UNK 0 10.124 0.389 -0.507 0.00 0.00 H+0 HETATM 82 H UNK 0 8.620 1.265 1.790 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 1 3 33 CONECT 3 2 4 38 CONECT 4 3 5 39 40 CONECT 5 4 6 41 42 CONECT 6 5 7 8 43 CONECT 7 6 44 45 46 CONECT 8 6 9 31 47 CONECT 9 8 10 48 49 CONECT 10 9 11 50 51 CONECT 11 10 12 13 31 CONECT 12 11 52 53 54 CONECT 13 11 14 28 CONECT 14 13 15 55 CONECT 15 14 16 56 57 CONECT 16 15 17 26 58 CONECT 17 16 18 19 20 CONECT 18 17 59 60 61 CONECT 19 17 62 63 64 CONECT 20 17 21 24 65 CONECT 21 20 22 CONECT 22 21 23 66 CONECT 23 22 CONECT 24 20 25 67 68 CONECT 25 24 26 69 70 CONECT 26 25 27 28 16 CONECT 27 26 71 72 73 CONECT 28 26 29 13 CONECT 29 28 30 74 CONECT 30 29 31 75 76 CONECT 31 30 32 8 11 CONECT 32 31 77 78 79 CONECT 33 2 34 80 81 CONECT 34 33 82 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 3 CONECT 39 4 CONECT 40 4 CONECT 41 5 CONECT 42 5 CONECT 43 6 CONECT 44 7 CONECT 45 7 CONECT 46 7 CONECT 47 8 CONECT 48 9 CONECT 49 9 CONECT 50 10 CONECT 51 10 CONECT 52 12 CONECT 53 12 CONECT 54 12 CONECT 55 14 CONECT 56 15 CONECT 57 15 CONECT 58 16 CONECT 59 18 CONECT 60 18 CONECT 61 18 CONECT 62 19 CONECT 63 19 CONECT 64 19 CONECT 65 20 CONECT 66 22 CONECT 67 24 CONECT 68 24 CONECT 69 25 CONECT 70 25 CONECT 71 27 CONECT 72 27 CONECT 73 27 CONECT 74 29 CONECT 75 30 CONECT 76 30 CONECT 77 32 CONECT 78 32 CONECT 79 32 CONECT 80 33 CONECT 81 33 CONECT 82 34 MASTER 0 0 0 0 0 0 0 0 82 0 170 0 END SMILES for NP0018746 ((+)-(5α,24E)-3β-acetoxyllanosta-7,9(11),24-triene-26-OL)[H]OC([H])([H])C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@]4([H])[C@](C3=C([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC([H])=O)C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0018746 ((+)-(5α,24E)-3β-acetoxyllanosta-7,9(11),24-triene-26-OL)InChI=1S/C31H48O3/c1-21(19-32)9-8-10-22(2)23-13-17-31(7)25-11-12-26-28(3,4)27(34-20-33)15-16-29(26,5)24(25)14-18-30(23,31)6/h9,11,14,20,22-23,26-27,32H,8,10,12-13,15-19H2,1-7H3/b21-9+/t22-,23-,26+,27+,29-,30-,31+/m1/s1 3D Structure for NP0018746 ((+)-(5α,24E)-3β-acetoxyllanosta-7,9(11),24-triene-26-OL) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C31H48O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 468.7220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 468.36035 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5S,7R,11R,14R,15R)-14-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-yl formate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,5S,7R,11R,14R,15R)-14-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-yl formate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](CC\C=C(/C)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]12C)OC=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H48O3/c1-21(19-32)9-8-10-22(2)23-13-17-31(7)25-11-12-26-28(3,4)27(34-20-33)15-16-29(26,5)24(25)14-18-30(23,31)6/h9,11,14,20,22-23,26-27,32H,8,10,12-13,15-19H2,1-7H3/b21-9+/t22-,23-,26+,27+,29-,30-,31+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KLERAWCDVJYHNH-KOKLGGJKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA023765 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442207 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139591017 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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